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NCID-ZINC05765594

 MMsINC code: MMs02496527
Type: Neutral
Formula: C18H24N2O
SMILES:   O(C)c1cc2c([nH]cc2C2C3N(CCC2)CCCC3)cc1
InChI:   InChI=1/C18H24N2O/c1-21-13-7-8-17-15(11-13)16(12-19-17)14-5-4-10-20-9-3-2-6-18(14)20/h7-8,11-12,14,18-19H,2-6,9-10H2,1H3/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -2.83917  SlogP: 3.9084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162393  Sterimol/B1: 2.87884  Sterimol/B2: 4.48076  Sterimol/B3: 5.38613
  Sterimol/B4: 5.6479  Sterimol/L: 14.2589 
 
 Surface and Volume Properties
  Accessible surface: 512.459  Positive charged surface: 404.42  Negative charged surface: 106.662  Volume: 292.75
  Hydrophobic surface: 468.547  Hydrophilic surface: 43.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02496528
NCID-ZINC05765594